3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C13H15F3N8O2S — CID 134823687

IUPAC3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc(N)n1
InChIInChI=1S/C13H15F3N8O2S/c14-13(15,16)7-2-1-6(5-3-8(17)20-9(18)4-5)10(11(7)27(19,25)26)12-21-23-24-22-12/h1-4,12,21-24H,(H4,17,18,20)(H2,19,25,26)
InChIKeyYTVNEUCYVHWRDS-UHFFFAOYSA-N
MW404.38 g/mol
LogP-0.31
Rot. Bonds3

About 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823687) has the molecular formula C13H15F3N8O2S and a molecular weight of 404.38 g/mol. Its IUPAC name is 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823687
Molecular FormulaC13H15F3N8O2S
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc(N)n1
InChIInChI=1S/C13H15F3N8O2S/c14-13(15,16)7-2-1-6(5-3-8(17)20-9(18)4-5)10(11(7)27(19,25)26)12-21-23-24-22-12/h1-4,12,21-24H,(H4,17,18,20)(H2,19,25,26)
InChIKeyYTVNEUCYVHWRDS-UHFFFAOYSA-N
XLogP-0.31
TPSA173.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823687) is 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc(N)n1.
What is the InChIKey of 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YTVNEUCYVHWRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N8O2S/c14-13(15,16)7-2-1-6(5-3-8(17)20-9(18)4-5)10(11(7)27(19,25)26)12-21-23-24-22-12/h1-4,12,21-24H,(H4,17,18,20)(H2,19,25,26).
What are the key properties of 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 404.38 g/mol, XLogP of -0.31, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diamino-4-pyridinyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).